CID 6480323

Chembl426046

Structural Information

Molecular Formula
C22H27N3O2
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC=C2)/C=C/C#N)N(C)CCOC)C
InChI
InChI=1S/C22H27N3O2/c1-5-19-16(2)24-22(26)21(25(3)12-13-27-4)20(19)15-18-9-6-8-17(14-18)10-7-11-23/h6-10,14H,5,12-13,15H2,1-4H3,(H,24,26)/b10-7+
InChIKey
GUSPHNVTAWXCCQ-JXMROGBWSA-N
Compound name
(E)-3-[3-[[3-ethyl-5-[2-methoxyethyl(methyl)amino]-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

365.21033 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.217606 191.2
[M+Na]+ 388.199548 199.9
[M-H]- 364.203054 194.9
[M+NH4]+ 383.244153 201.1
[M+K]+ 404.173488 193.7
[M+H-H2O]+ 348.207590 175.3
[M+HCOO]- 410.208531 208.4
[M+CH3COO]- 424.224181 231.2
[M+Na-2H]- 386.184996 190.1
[M]+ 365.20978142 189.5
[M]- 365.21087858 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.